N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine

C8H10Cl2F3N3 — CID 115684458

IUPACN-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCn1c(Cl)nc(Cl)c1CNCCC(F)(F)F
InChIInChI=1S/C8H10Cl2F3N3/c1-16-5(6(9)15-7(16)10)4-14-3-2-8(11,12)13/h14H,2-4H2,1H3
InChIKeyJNPQNIKRZSXTHT-UHFFFAOYSA-N
MW276.09 g/mol
LogP2.77
Rot. Bonds4

About N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine

N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 115684458) has the molecular formula C8H10Cl2F3N3 and a molecular weight of 276.09 g/mol. Its IUPAC name is N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID115684458
Molecular FormulaC8H10Cl2F3N3
Molecular Weight276.09 g/mol
Exact Mass275.02
IUPAC NameN-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCn1c(Cl)nc(Cl)c1CNCCC(F)(F)F
InChIInChI=1S/C8H10Cl2F3N3/c1-16-5(6(9)15-7(16)10)4-14-3-2-8(11,12)13/h14H,2-4H2,1H3
InChIKeyJNPQNIKRZSXTHT-UHFFFAOYSA-N
XLogP2.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine (CID 115684458) is N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine is Cn1c(Cl)nc(Cl)c1CNCCC(F)(F)F.
What is the InChIKey of N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is JNPQNIKRZSXTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2F3N3/c1-16-5(6(9)15-7(16)10)4-14-3-2-8(11,12)13/h14H,2-4H2,1H3.
What are the key properties of N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 276.09 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 115684458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).